Chemical versus van der Waals Interaction: The Role of the Heteroatom

2008/11/19 by Nicolae Atodiresei, N. Atodiresei, Vasile Caciuc +9
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Superconductivity in MgB2 and Alloys #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.0811.3082

arxiv created 2008/11/19 · openalex publication_date 2008/11/19 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane.

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